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Software . 2024
License: CC BY
Data sources: Datacite
ZENODO
Software . 2024
License: CC BY
Data sources: Datacite
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GROMACS tutorial: Density fit simulations

Authors: Shugaeva, Tatiana; Haloi, Nandan; Cowgill, John; Villa, Alessandra;

GROMACS tutorial: Density fit simulations

Abstract

Here, we use the GROMACS to perform density-fit (or density-guided) simulations. In density-guided simulations, additional forces are applied to atoms that depend on the gradient of similarity between a simulated density and a reference density. By applying these forces protein structures can be "fitted" to densities coming from, e.g., cryo electron-microscopy. The implemented approach extends the ones described in Orzechowski et al. and Igaev et al. More on the density guided approach implemented in GROMACS and a recently developed tool within GROMACS that can fit structures via Bayes' approach can be found in [Blau et al. bioRxiv 2022]. 

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average